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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C2H4N2S2 (Ethanedithioamide)
1AG C2H
1910171554
InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6) INChIKey=OAEGRYMCJYIXQT-UHFFFAOYSA-N
MP2=FULL/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0587 |
0.7574 |
0.0000 |
|
0.6756 |
0.3474 |
0.0000 |
| C2 |
0.0587 |
-0.7574 |
0.0000 |
|
-0.6756 |
-0.3474 |
0.0000 |
| S3 |
1.3238 |
1.7961 |
0.0000 |
|
0.8345 |
2.0693 |
0.0000 |
| S4 |
-1.3238 |
-1.7961 |
0.0000 |
|
-0.8345 |
-2.0693 |
0.0000 |
| N5 |
-1.3238 |
1.2289 |
0.0000 |
|
1.7407 |
-0.4822 |
0.0000 |
| N6 |
1.3238 |
-1.2289 |
0.0000 |
|
-1.7407 |
0.4822 |
0.0000 |
| H7 |
-2.1070 |
0.5788 |
0.0000 |
|
1.5982 |
-1.4900 |
0.0000 |
| H8 |
-1.4847 |
2.2285 |
0.0000 |
|
2.6761 |
-0.0947 |
0.0000 |
| H9 |
2.1070 |
-0.5788 |
0.0000 |
|
-1.5982 |
1.4900 |
0.0000 |
| H10 |
1.4847 |
-2.2285 |
0.0000 |
|
-2.6761 |
0.0947 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5194 |
1.7292 |
2.8497 |
1.3501 |
2.4200 |
2.0561 |
2.0488 |
2.5447 |
3.3612 |
| C2 |
1.5194 |
| 2.8497 |
1.7292 |
2.4200 |
1.3501 |
2.5447 |
3.3612 |
2.0561 |
2.0488 |
| S3 |
1.7292 |
2.8497 |
| 4.4624 |
2.7076 |
3.0250 |
3.6403 |
2.8415 |
2.5007 |
4.0278 |
| S4 |
2.8497 |
1.7292 |
4.4624 |
| 3.0250 |
2.7076 |
2.5007 |
4.0278 |
3.6403 |
2.8415 |
| N5 |
1.3501 |
2.4200 |
2.7076 |
3.0250 |
| 3.6125 |
1.0178 |
1.0124 |
3.8779 |
4.4543 |
| N6 |
2.4200 |
1.3501 |
3.0250 |
2.7076 |
3.6125 |
| 3.8779 |
4.4543 |
1.0178 |
1.0124 |
| H7 |
2.0561 |
2.5447 |
3.6403 |
2.5007 |
1.0178 |
3.8779 |
| 1.7631 |
4.3701 |
4.5586 |
| H8 |
2.0488 |
3.3612 |
2.8415 |
4.0278 |
1.0124 |
4.4543 |
1.7631 |
| 4.5586 |
5.3555 |
| H9 |
2.5447 |
2.0561 |
2.5007 |
3.6403 |
3.8779 |
1.0178 |
4.3701 |
4.5586 |
| 1.7631 |
| H10 |
3.3612 |
2.0488 |
4.0278 |
2.8415 |
4.4543 |
1.0124 |
4.5586 |
5.3555 |
1.7631 |
|
Maximum atom distance is 5.3555Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.490 |
|
C1 |
C2 |
N6 |
114.869 |
|
C2 |
C1 |
S3 |
122.490 |
|
C2 |
C1 |
N5 |
114.869 |
|
S3 |
C1 |
N5 |
122.641 |
|
S4 |
C2 |
N6 |
122.641 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.867 |
|
C1 |
N5 |
H8 |
119.586 |
|
C2 |
N6 |
H9 |
119.867 |
|
C2 |
N6 |
H10 |
119.586 |
|
H7 |
N5 |
H8 |
120.547 |
|
H9 |
N6 |
H10 |
120.547 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.